REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1hv1_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASTDYWQNWT DGGGIVNAVN GSGGNYSVNW SNTGNFVVGK GWTTGSPFRT DATA SEQUENCE INYNAGVWAP NGNGYLTLYG WTRSPLIEYY VVDSWGTYRP TGTYKGTVKS DATA SEQUENCE DGGTYDIYTT TRYNAPSIDG DRTTFTAYWS VRQSKRPTGS NATITFTNHV DATA SEQUENCE NAWKSHGMNL GSNWAYQVMA TEGYQSSGSS NVTVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.849 177.584 0.442 0.000 1.274 1 A CA 0.000 52.278 52.037 0.401 0.000 0.836 1 A CB 0.000 19.249 19.000 0.415 0.000 0.831 2 S N 1.735 117.634 115.700 0.331 0.000 2.528 2 S HA 0.510 4.981 4.470 0.002 0.000 0.277 2 S C 0.852 175.580 174.600 0.213 0.000 1.297 2 S CA 0.548 58.889 58.200 0.235 0.000 1.052 2 S CB 0.294 63.589 63.200 0.158 0.000 0.917 2 S HN 1.273 nan 8.310 nan 0.000 0.492 3 T N 0.301 114.853 114.554 -0.004 0.000 2.913 3 T HA 0.346 4.697 4.350 0.002 0.000 0.297 3 T C 0.126 174.741 174.700 -0.142 0.000 1.029 3 T CA -0.624 61.261 62.100 -0.358 0.000 1.104 3 T CB 0.886 69.510 68.868 -0.407 0.000 0.964 3 T HN 0.629 nan 8.240 nan 0.000 0.532 4 D N -0.718 119.606 120.400 -0.127 0.000 2.527 4 D HA 0.132 4.773 4.640 0.002 0.000 0.224 4 D C -0.591 175.782 176.300 0.121 0.000 1.217 4 D CA -0.427 53.603 54.000 0.049 0.000 0.819 4 D CB -0.181 40.704 40.800 0.142 0.000 1.061 4 D HN 0.570 nan 8.370 nan 0.000 0.515 5 Y N 0.813 121.066 120.300 -0.078 0.000 2.406 5 Y HA 0.447 4.998 4.550 0.002 0.000 0.340 5 Y C -1.784 174.130 175.900 0.022 0.000 0.975 5 Y CA -1.512 56.577 58.100 -0.019 0.000 1.056 5 Y CB 1.700 40.152 38.460 -0.015 0.000 1.210 5 Y HN 0.135 nan 8.280 nan 0.000 0.448 6 W N 8.912 129.740 121.300 -0.788 0.000 2.411 6 W HA 0.443 5.104 4.660 0.002 0.000 0.317 6 W C -1.671 174.384 176.519 -0.774 0.000 1.030 6 W CA -0.854 56.136 57.345 -0.592 0.000 1.239 6 W CB 1.739 30.976 29.460 -0.371 0.000 1.304 6 W HN 0.656 nan 8.180 nan 0.000 0.437 7 Q N 5.259 124.496 119.800 -0.938 0.000 2.314 7 Q HA 0.227 4.567 4.340 0.002 0.000 0.259 7 Q C -1.429 173.900 176.000 -1.118 0.000 0.951 7 Q CA 0.105 55.389 55.803 -0.866 0.000 0.909 7 Q CB 0.998 29.442 28.738 -0.490 0.000 1.236 7 Q HN 0.599 nan 8.270 nan 0.000 0.444 8 N N 4.503 122.721 118.700 -0.803 0.000 2.710 8 N HA 0.223 4.963 4.740 0.002 0.000 0.244 8 N C -2.112 173.301 175.510 -0.162 0.000 1.321 8 N CA -0.358 52.330 53.050 -0.603 0.000 0.758 8 N CB 0.402 38.450 38.487 -0.731 0.000 1.284 8 N HN 0.621 nan 8.380 nan 0.000 0.530 9 W N 3.075 124.245 121.300 -0.217 0.000 2.632 9 W HA 0.567 5.227 4.660 0.001 0.000 0.328 9 W C -0.948 175.573 176.519 0.004 0.000 1.044 9 W CA -0.289 57.003 57.345 -0.088 0.000 1.225 9 W CB 1.829 31.258 29.460 -0.051 0.000 1.396 9 W HN 0.068 nan 8.180 nan 0.000 0.499 10 T N 3.472 117.471 114.554 -0.926 0.000 2.916 10 T HA 0.164 4.515 4.350 0.002 0.000 0.305 10 T C 0.042 173.962 174.700 -1.299 0.000 1.119 10 T CA -0.391 61.146 62.100 -0.939 0.000 1.008 10 T CB 1.152 69.788 68.868 -0.387 0.000 1.129 10 T HN 0.527 nan 8.240 nan 0.000 0.480 11 D N 1.284 121.093 120.400 -0.985 0.000 2.328 11 D HA 0.275 4.916 4.640 0.002 0.000 0.226 11 D C 1.517 177.661 176.300 -0.260 0.000 1.066 11 D CA 0.768 54.441 54.000 -0.546 0.000 0.861 11 D CB -0.301 40.370 40.800 -0.215 0.000 0.912 11 D HN 1.094 nan 8.370 nan 0.000 0.521 12 G N -1.014 107.629 108.800 -0.262 0.000 2.213 12 G HA2 -0.155 3.806 3.960 0.002 0.000 0.236 12 G HA3 -0.155 3.806 3.960 0.002 0.000 0.236 12 G C 0.631 175.473 174.900 -0.098 0.000 0.991 12 G CA -0.159 44.852 45.100 -0.148 0.000 0.629 12 G HN 0.784 nan 8.290 nan 0.000 0.517 13 G N 0.228 108.976 108.800 -0.087 0.000 2.380 13 G HA2 0.677 4.637 3.960 0.002 0.000 0.262 13 G HA3 0.677 4.637 3.960 0.002 0.000 0.262 13 G C 1.177 176.054 174.900 -0.040 0.000 1.243 13 G CA 1.400 46.471 45.100 -0.048 0.000 0.865 13 G HN 1.853 nan 8.290 nan 0.000 0.513 14 G N 1.230 110.011 108.800 -0.031 0.000 2.575 14 G HA2 -0.170 3.791 3.960 0.002 0.000 0.267 14 G HA3 -0.170 3.791 3.960 0.002 0.000 0.267 14 G C -0.162 174.715 174.900 -0.038 0.000 1.264 14 G CA 0.068 45.154 45.100 -0.023 0.000 0.935 14 G HN 0.898 nan 8.290 nan 0.000 0.568 15 I N 0.651 121.204 120.570 -0.029 0.000 2.354 15 I HA 0.544 4.715 4.170 0.002 0.000 0.292 15 I C 0.323 176.399 176.117 -0.067 0.000 0.989 15 I CA -0.861 60.414 61.300 -0.041 0.000 1.188 15 I CB 1.041 39.025 38.000 -0.026 0.000 1.342 15 I HN 0.421 nan 8.210 nan 0.000 0.457 16 V N 6.602 126.448 119.914 -0.113 0.000 2.398 16 V HA 0.293 4.414 4.120 0.002 0.000 0.282 16 V C 0.261 176.303 176.094 -0.088 0.000 1.014 16 V CA -0.747 61.435 62.300 -0.196 0.000 0.838 16 V CB 1.548 33.135 31.823 -0.394 0.000 1.018 16 V HN 0.754 nan 8.190 nan 0.000 0.432 17 N N 4.005 122.696 118.700 -0.014 0.000 2.645 17 N HA 0.462 5.203 4.740 0.002 0.000 0.233 17 N C -0.164 175.409 175.510 0.106 0.000 1.058 17 N CA -0.211 52.863 53.050 0.040 0.000 0.942 17 N CB 1.146 39.659 38.487 0.043 0.000 1.210 17 N HN 0.763 nan 8.380 nan 0.000 0.512 18 A N 3.484 126.387 122.820 0.138 0.000 2.260 18 A HA 0.446 4.767 4.320 0.002 0.000 0.308 18 A C -0.274 177.517 177.584 0.344 0.000 1.254 18 A CA -0.501 51.712 52.037 0.293 0.000 0.874 18 A CB 0.910 20.083 19.000 0.289 0.000 1.153 18 A HN 0.401 nan 8.150 nan 0.000 0.527 19 V N 3.746 123.856 119.914 0.326 0.000 2.384 19 V HA 0.215 4.336 4.120 0.002 0.000 0.287 19 V C 0.124 176.176 176.094 -0.070 0.000 1.020 19 V CA -0.917 61.458 62.300 0.125 0.000 0.850 19 V CB 1.409 33.287 31.823 0.091 0.000 0.987 19 V HN 0.884 nan 8.190 nan 0.000 0.436 20 N N 4.230 122.646 118.700 -0.474 0.000 2.508 20 N HA 0.235 4.976 4.740 0.002 0.000 0.253 20 N C 0.406 175.670 175.510 -0.410 0.000 1.145 20 N CA 0.258 52.738 53.050 -0.950 0.000 0.973 20 N CB 1.172 38.846 38.487 -1.355 0.000 1.305 20 N HN 0.828 nan 8.380 nan 0.000 0.506 21 G N 1.199 109.873 108.800 -0.209 0.000 2.553 21 G HA2 0.204 4.165 3.960 0.002 0.000 0.278 21 G HA3 0.204 4.165 3.960 0.002 0.000 0.278 21 G C -0.250 174.595 174.900 -0.092 0.000 1.349 21 G CA -0.473 44.569 45.100 -0.096 0.000 1.037 21 G HN 0.593 nan 8.290 nan 0.000 0.508 22 S N -0.981 114.690 115.700 -0.048 0.000 2.576 22 S HA 0.517 4.988 4.470 0.002 0.000 0.276 22 S C 1.233 175.827 174.600 -0.010 0.000 1.339 22 S CA 0.427 58.605 58.200 -0.037 0.000 1.039 22 S CB 0.682 63.866 63.200 -0.025 0.000 0.902 22 S HN 2.407 nan 8.310 nan 0.000 0.516 23 G N 2.474 111.268 108.800 -0.009 0.000 2.622 23 G HA2 -0.201 3.759 3.960 0.002 0.000 0.307 23 G HA3 -0.201 3.759 3.960 0.002 0.000 0.307 23 G C 0.669 175.597 174.900 0.046 0.000 1.226 23 G CA 0.230 45.343 45.100 0.021 0.000 0.997 23 G HN 1.911 nan 8.290 nan 0.000 0.551 24 G N 0.786 109.649 108.800 0.105 0.000 3.434 24 G HA2 0.364 4.325 3.960 0.002 0.000 0.258 24 G HA3 0.364 4.325 3.960 0.002 0.000 0.258 24 G C 0.460 175.500 174.900 0.232 0.000 1.128 24 G CA 0.835 46.032 45.100 0.161 0.000 0.792 24 G HN 0.778 nan 8.290 nan 0.000 0.539 25 N N 0.313 119.113 118.700 0.167 0.000 2.498 25 N HA 0.436 5.177 4.740 0.002 0.000 0.287 25 N C -1.117 174.527 175.510 0.222 0.000 1.097 25 N CA -0.338 52.810 53.050 0.163 0.000 0.973 25 N CB 1.259 39.797 38.487 0.084 0.000 1.153 25 N HN 0.242 nan 8.380 nan 0.000 0.472 26 Y N -0.662 119.716 120.300 0.130 0.000 2.609 26 Y HA 0.532 5.083 4.550 0.001 0.000 0.336 26 Y C -1.420 174.604 175.900 0.206 0.000 1.129 26 Y CA -1.072 57.121 58.100 0.155 0.000 1.040 26 Y CB 0.713 39.379 38.460 0.343 0.000 1.310 26 Y HN 0.447 nan 8.280 nan 0.000 0.460 27 S N 0.879 116.762 115.700 0.305 0.000 2.595 27 S HA 0.921 5.392 4.470 0.002 0.000 0.281 27 S C -1.766 173.062 174.600 0.380 0.000 1.117 27 S CA -0.751 57.583 58.200 0.223 0.000 0.873 27 S CB 1.817 65.099 63.200 0.137 0.000 1.108 27 S HN 1.076 nan 8.310 nan 0.000 0.477 28 V N 1.575 121.710 119.914 0.368 0.000 2.733 28 V HA 0.576 4.697 4.120 0.002 0.000 0.306 28 V C -1.353 174.988 176.094 0.411 0.000 1.084 28 V CA -0.860 61.677 62.300 0.394 0.000 0.905 28 V CB 1.974 34.069 31.823 0.453 0.000 1.010 28 V HN 0.968 nan 8.190 nan 0.000 0.424 29 N N 3.608 122.481 118.700 0.287 0.000 2.442 29 N HA 0.550 5.291 4.740 0.002 0.000 0.274 29 N C -1.236 174.397 175.510 0.206 0.000 1.002 29 N CA -0.317 52.841 53.050 0.180 0.000 0.910 29 N CB 2.585 41.104 38.487 0.054 0.000 1.244 29 N HN 0.899 nan 8.380 nan 0.000 0.492 30 W N 1.002 122.232 121.300 -0.116 0.000 2.882 30 W HA 0.738 5.398 4.660 0.001 0.000 0.345 30 W C -0.825 175.633 176.519 -0.101 0.000 1.125 30 W CA -0.999 56.229 57.345 -0.194 0.000 1.167 30 W CB 1.331 30.556 29.460 -0.391 0.000 1.431 30 W HN 0.256 nan 8.180 nan 0.000 0.543 31 S N 2.411 118.158 115.700 0.080 0.000 2.603 31 S HA 0.264 4.735 4.470 0.002 0.000 0.274 31 S C -0.634 173.992 174.600 0.042 0.000 1.168 31 S CA -0.683 57.510 58.200 -0.012 0.000 0.963 31 S CB 0.185 63.353 63.200 -0.053 0.000 1.078 31 S HN 0.711 nan 8.310 nan 0.000 0.477 32 N N 2.404 121.129 118.700 0.041 0.000 2.686 32 N HA -0.145 4.596 4.740 0.002 0.000 0.261 32 N C 0.154 175.688 175.510 0.040 0.000 1.001 32 N CA 1.608 54.674 53.050 0.027 0.000 0.764 32 N CB -1.454 37.029 38.487 -0.007 0.000 0.898 32 N HN 0.890 nan 8.380 nan 0.000 0.544 33 T N -3.851 110.768 114.554 0.107 0.000 2.849 33 T HA 0.700 5.051 4.350 0.002 0.000 0.276 33 T C 1.229 175.942 174.700 0.021 0.000 0.971 33 T CA -0.077 62.081 62.100 0.095 0.000 0.949 33 T CB 2.190 71.200 68.868 0.237 0.000 1.093 33 T HN 0.173 nan 8.240 nan 0.000 0.545 34 G N -0.181 108.636 108.800 0.028 0.000 3.434 34 G HA2 0.295 4.256 3.960 0.002 0.000 0.192 34 G HA3 0.295 4.256 3.960 0.002 0.000 0.192 34 G C -0.348 174.613 174.900 0.101 0.000 1.704 34 G CA -0.740 44.356 45.100 -0.005 0.000 0.936 34 G HN 0.931 nan 8.290 nan 0.000 0.623 35 N N -0.528 118.294 118.700 0.203 0.000 2.399 35 N HA 0.552 5.293 4.740 0.002 0.000 0.295 35 N C -1.463 174.141 175.510 0.158 0.000 1.048 35 N CA -0.579 52.644 53.050 0.288 0.000 0.886 35 N CB 1.339 40.101 38.487 0.458 0.000 1.185 35 N HN 0.340 nan 8.380 nan 0.000 0.487 36 F N 0.640 120.629 119.950 0.065 0.000 2.668 36 F HA 0.677 5.206 4.527 0.002 0.000 0.309 36 F C -1.933 173.917 175.800 0.083 0.000 1.117 36 F CA -0.844 57.152 58.000 -0.006 0.000 0.951 36 F CB 0.975 39.864 39.000 -0.184 0.000 1.323 36 F HN 0.006 nan 8.300 nan 0.000 0.451 37 V N 2.880 122.947 119.914 0.256 0.000 2.612 37 V HA 0.694 4.815 4.120 0.002 0.000 0.301 37 V C -1.133 174.967 176.094 0.011 0.000 1.059 37 V CA -0.697 61.593 62.300 -0.015 0.000 0.886 37 V CB 1.506 33.237 31.823 -0.154 0.000 1.007 37 V HN 0.859 nan 8.190 nan 0.000 0.426 38 V N 3.041 122.921 119.914 -0.057 0.000 2.709 38 V HA 1.051 5.172 4.120 0.002 0.000 0.308 38 V C 0.367 176.204 176.094 -0.428 0.000 1.062 38 V CA 0.167 62.299 62.300 -0.280 0.000 0.901 38 V CB 1.863 33.619 31.823 -0.112 0.000 1.003 38 V HN 1.182 nan 8.190 nan 0.000 0.425 39 G N 3.282 111.618 108.800 -0.773 0.000 2.356 39 G HA2 0.504 4.465 3.960 0.002 0.000 0.294 39 G HA3 0.504 4.465 3.960 0.002 0.000 0.294 39 G C -2.016 172.554 174.900 -0.551 0.000 1.423 39 G CA -0.785 43.809 45.100 -0.843 0.000 0.806 39 G HN 0.503 nan 8.290 nan 0.000 0.527 40 K N -0.509 119.706 120.400 -0.309 0.000 2.318 40 K HA 0.794 5.114 4.320 0.002 0.000 0.249 40 K C 0.148 176.666 176.600 -0.137 0.000 0.942 40 K CA -0.187 56.064 56.287 -0.061 0.000 0.808 40 K CB 2.355 34.914 32.500 0.099 0.000 1.189 40 K HN 1.085 nan 8.250 nan 0.000 0.428 41 G N 1.187 109.832 108.800 -0.258 0.000 2.637 41 G HA2 0.244 4.205 3.960 0.002 0.000 0.112 41 G HA3 0.244 4.205 3.960 0.002 0.000 0.112 41 G C -1.766 172.679 174.900 -0.759 0.000 1.181 41 G CA -0.624 44.082 45.100 -0.656 0.000 1.150 41 G HN 0.463 nan 8.290 nan 0.000 0.561 42 W N 0.654 122.067 121.300 0.188 0.000 2.819 42 W HA 0.462 5.123 4.660 0.001 0.000 0.337 42 W C 0.819 177.376 176.519 0.063 0.000 1.077 42 W CA -0.243 57.192 57.345 0.150 0.000 1.226 42 W CB 1.704 31.216 29.460 0.088 0.000 1.419 42 W HN 0.514 nan 8.180 nan 0.000 0.502 43 T N 1.141 115.845 114.554 0.250 0.000 2.720 43 T HA -0.101 4.250 4.350 0.002 0.000 0.268 43 T C 0.720 175.446 174.700 0.044 0.000 1.037 43 T CA 1.500 63.623 62.100 0.037 0.000 1.144 43 T CB -0.057 68.914 68.868 0.172 0.000 0.864 43 T HN 0.204 nan 8.240 nan 0.000 0.444 44 T N 1.786 116.430 114.554 0.150 0.000 2.791 44 T HA 0.563 4.913 4.350 0.002 0.000 0.288 44 T C 0.428 175.209 174.700 0.134 0.000 0.999 44 T CA -0.732 61.445 62.100 0.128 0.000 0.952 44 T CB 1.507 70.431 68.868 0.093 0.000 0.938 44 T HN 0.286 nan 8.240 nan 0.000 0.444 45 G N 1.576 110.498 108.800 0.204 0.000 2.606 45 G HA2 0.484 4.445 3.960 0.002 0.000 0.252 45 G HA3 0.484 4.445 3.960 0.002 0.000 0.252 45 G C -0.440 174.298 174.900 -0.269 0.000 1.206 45 G CA -0.382 44.822 45.100 0.174 0.000 0.861 45 G HN 0.690 nan 8.290 nan 0.000 0.561 46 S N 0.316 115.695 115.700 -0.536 0.000 2.548 46 S HA 0.604 5.075 4.470 0.002 0.000 0.276 46 S C -1.987 172.104 174.600 -0.848 0.000 1.129 46 S CA -1.262 56.396 58.200 -0.904 0.000 0.931 46 S CB 2.538 65.447 63.200 -0.485 0.000 1.068 46 S HN 0.311 nan 8.310 nan 0.000 0.480 47 P HA 0.142 nan 4.420 nan 0.000 0.237 47 P C 0.350 177.255 177.300 -0.659 0.000 1.178 47 P CA 0.504 63.130 63.100 -0.790 0.000 0.766 47 P CB -0.172 31.003 31.700 -0.875 0.000 0.876 48 F N -0.617 119.197 119.950 -0.228 0.000 2.678 48 F HA 0.310 4.838 4.527 0.001 0.000 0.305 48 F C 1.457 177.171 175.800 -0.144 0.000 1.090 48 F CA -1.001 56.896 58.000 -0.172 0.000 1.272 48 F CB -0.456 38.438 39.000 -0.178 0.000 1.060 48 F HN -0.233 nan 8.300 nan 0.000 0.576 49 R N 0.723 121.193 120.500 -0.050 0.000 2.543 49 R HA 0.275 4.616 4.340 0.002 0.000 0.277 49 R C -0.544 175.717 176.300 -0.065 0.000 1.074 49 R CA 0.278 56.292 56.100 -0.144 0.000 1.076 49 R CB 0.507 30.596 30.300 -0.351 0.000 0.993 49 R HN -0.044 nan 8.270 nan 0.000 0.459 50 T N 5.855 120.350 114.554 -0.100 0.000 2.770 50 T HA 0.351 4.702 4.350 0.002 0.000 0.297 50 T C -0.306 174.347 174.700 -0.079 0.000 0.997 50 T CA -0.472 61.602 62.100 -0.045 0.000 0.949 50 T CB 0.477 69.333 68.868 -0.020 0.000 0.941 50 T HN 0.373 nan 8.240 nan 0.000 0.457 51 I N 4.377 124.929 120.570 -0.029 0.000 2.365 51 I HA 0.292 4.463 4.170 0.002 0.000 0.291 51 I C 0.520 176.614 176.117 -0.038 0.000 1.004 51 I CA -0.346 60.971 61.300 0.028 0.000 1.311 51 I CB 0.783 38.855 38.000 0.121 0.000 1.401 51 I HN 0.485 nan 8.210 nan 0.000 0.491 52 N N 6.370 124.925 118.700 -0.242 0.000 2.361 52 N HA 0.577 5.318 4.740 0.002 0.000 0.302 52 N C -1.263 173.760 175.510 -0.813 0.000 1.074 52 N CA -0.549 52.059 53.050 -0.736 0.000 0.850 52 N CB 2.509 40.078 38.487 -1.530 0.000 1.228 52 N HN 0.595 nan 8.380 nan 0.000 0.491 53 Y N -1.105 118.717 120.300 -0.797 0.000 2.624 53 Y HA 0.462 5.013 4.550 0.001 0.000 0.334 53 Y C -1.843 173.994 175.900 -0.105 0.000 1.155 53 Y CA -1.181 56.679 58.100 -0.400 0.000 1.046 53 Y CB 1.349 39.752 38.460 -0.095 0.000 1.316 53 Y HN 0.492 nan 8.280 nan 0.000 0.457 54 N N 1.409 120.248 118.700 0.233 0.000 2.558 54 N HA 0.660 5.401 4.740 0.002 0.000 0.285 54 N C -1.695 173.985 175.510 0.284 0.000 1.112 54 N CA -0.480 52.698 53.050 0.213 0.000 0.857 54 N CB 1.587 40.280 38.487 0.344 0.000 1.376 54 N HN 1.040 nan 8.380 nan 0.000 0.526 55 A N 2.571 125.561 122.820 0.282 0.000 2.506 55 A HA 0.402 4.723 4.320 0.002 0.000 0.320 55 A C 1.346 179.051 177.584 0.202 0.000 1.424 55 A CA -0.243 51.947 52.037 0.254 0.000 1.044 55 A CB -0.137 19.028 19.000 0.274 0.000 1.140 55 A HN 0.867 nan 8.150 nan 0.000 0.538 56 G N 1.303 110.201 108.800 0.163 0.000 2.422 56 G HA2 0.171 4.132 3.960 0.002 0.000 0.218 56 G HA3 0.171 4.132 3.960 0.002 0.000 0.218 56 G C 0.423 175.410 174.900 0.145 0.000 1.140 56 G CA 1.103 46.283 45.100 0.132 0.000 0.775 56 G HN 0.662 nan 8.290 nan 0.000 0.545 57 V N -0.130 119.892 119.914 0.181 0.000 2.525 57 V HA 0.455 4.575 4.120 0.002 0.000 0.299 57 V C -1.424 174.882 176.094 0.353 0.000 1.034 57 V CA -0.976 61.444 62.300 0.201 0.000 0.863 57 V CB 2.107 34.012 31.823 0.138 0.000 0.999 57 V HN 0.356 nan 8.190 nan 0.000 0.423 58 W N 6.247 127.610 121.300 0.104 0.000 2.517 58 W HA 0.697 5.358 4.660 0.001 0.000 0.301 58 W C -0.691 175.893 176.519 0.109 0.000 1.002 58 W CA -0.708 56.721 57.345 0.140 0.000 1.415 58 W CB 1.686 31.230 29.460 0.140 0.000 1.275 58 W HN 0.625 nan 8.180 nan 0.000 0.413 59 A N 7.610 130.211 122.820 -0.365 0.000 3.258 59 A HA 0.384 4.705 4.320 0.002 0.000 0.318 59 A C -2.725 174.532 177.584 -0.545 0.000 0.990 59 A CA -1.105 50.694 52.037 -0.396 0.000 0.885 59 A CB 0.338 19.211 19.000 -0.212 0.000 1.090 59 A HN 0.257 nan 8.150 nan 0.000 0.479 60 P HA 0.228 nan 4.420 nan 0.000 0.279 60 P C -0.646 176.494 177.300 -0.267 0.000 1.239 60 P CA -0.261 62.569 63.100 -0.450 0.000 0.789 60 P CB 1.035 32.522 31.700 -0.355 0.000 0.933 61 N N 1.287 119.846 118.700 -0.235 0.000 2.839 61 N HA 0.427 5.168 4.740 0.002 0.000 0.314 61 N C 0.536 176.025 175.510 -0.035 0.000 1.449 61 N CA 0.138 53.102 53.050 -0.143 0.000 1.050 61 N CB 0.217 38.586 38.487 -0.195 0.000 1.364 61 N HN 0.744 nan 8.380 nan 0.000 0.512 62 G N -0.044 108.783 108.800 0.046 0.000 2.288 62 G HA2 -0.120 3.840 3.960 0.002 0.000 0.227 62 G HA3 -0.120 3.840 3.960 0.002 0.000 0.227 62 G C -1.221 173.803 174.900 0.207 0.000 1.339 62 G CA -1.067 44.103 45.100 0.118 0.000 1.057 62 G HN 0.329 nan 8.290 nan 0.000 0.470 63 N N 0.782 119.616 118.700 0.223 0.000 2.405 63 N HA 0.495 5.236 4.740 0.002 0.000 0.260 63 N C 0.054 175.687 175.510 0.206 0.000 1.152 63 N CA 0.509 53.708 53.050 0.248 0.000 0.948 63 N CB 0.337 38.954 38.487 0.217 0.000 1.111 63 N HN 1.069 nan 8.380 nan 0.000 0.485 64 G N 2.468 111.408 108.800 0.234 0.000 2.732 64 G HA2 0.396 4.357 3.960 0.002 0.000 0.296 64 G HA3 0.396 4.357 3.960 0.002 0.000 0.296 64 G C -2.114 173.102 174.900 0.527 0.000 1.448 64 G CA -0.422 44.819 45.100 0.235 0.000 0.911 64 G HN 0.383 nan 8.290 nan 0.000 0.528 65 Y N 0.312 120.933 120.300 0.536 0.000 2.409 65 Y HA 0.627 5.178 4.550 0.002 0.000 0.343 65 Y C -0.229 175.802 175.900 0.219 0.000 0.973 65 Y CA -1.774 56.603 58.100 0.461 0.000 1.064 65 Y CB 2.299 40.953 38.460 0.324 0.000 1.207 65 Y HN 0.473 nan 8.280 nan 0.000 0.452 66 L N 3.316 124.532 121.223 -0.011 0.000 2.272 66 L HA 0.693 5.034 4.340 0.002 0.000 0.284 66 L C -0.257 176.544 176.870 -0.115 0.000 1.045 66 L CA 0.264 54.839 54.840 -0.442 0.000 0.842 66 L CB 0.427 41.759 42.059 -1.211 0.000 1.224 66 L HN 0.741 nan 8.230 nan 0.000 0.430 67 T N 4.186 118.734 114.554 -0.010 0.000 2.932 67 T HA 0.403 4.754 4.350 0.002 0.000 0.318 67 T C -1.258 173.471 174.700 0.050 0.000 1.265 67 T CA -0.645 61.510 62.100 0.093 0.000 1.036 67 T CB 0.899 69.962 68.868 0.324 0.000 1.209 67 T HN 0.516 nan 8.240 nan 0.000 0.484 68 L N 4.548 125.797 121.223 0.043 0.000 2.453 68 L HA 0.621 4.961 4.340 0.002 0.000 0.272 68 L C -1.255 175.634 176.870 0.032 0.000 1.182 68 L CA 0.201 55.054 54.840 0.022 0.000 0.858 68 L CB 0.168 42.215 42.059 -0.020 0.000 1.120 68 L HN 0.736 nan 8.230 nan 0.000 0.474 69 Y N 4.176 124.337 120.300 -0.232 0.000 2.470 69 Y HA 0.734 5.285 4.550 0.001 0.000 0.341 69 Y C -0.274 175.247 175.900 -0.632 0.000 1.021 69 Y CA -0.095 57.682 58.100 -0.538 0.000 1.025 69 Y CB 1.802 40.014 38.460 -0.413 0.000 1.266 69 Y HN 0.791 nan 8.280 nan 0.000 0.448 70 G N 2.463 110.076 108.800 -1.979 0.000 2.550 70 G HA2 0.492 4.453 3.960 0.002 0.000 0.293 70 G HA3 0.492 4.453 3.960 0.002 0.000 0.293 70 G C -2.539 171.169 174.900 -1.986 0.000 1.402 70 G CA -0.853 43.207 45.100 -1.733 0.000 0.784 70 G HN 0.572 nan 8.290 nan 0.000 0.482 71 W N -0.489 120.078 121.300 -1.220 0.000 3.031 71 W HA 0.686 5.347 4.660 0.002 0.000 0.337 71 W C 0.039 176.208 176.519 -0.582 0.000 1.187 71 W CA -0.388 56.416 57.345 -0.902 0.000 1.166 71 W CB 2.506 31.398 29.460 -0.946 0.000 1.437 71 W HN 0.762 nan 8.180 nan 0.000 0.551 72 T N -1.008 113.395 114.554 -0.253 0.000 2.906 72 T HA 0.778 5.129 4.350 0.002 0.000 0.295 72 T C -0.666 173.867 174.700 -0.278 0.000 1.075 72 T CA -1.177 60.682 62.100 -0.402 0.000 1.005 72 T CB 2.127 70.593 68.868 -0.669 0.000 1.136 72 T HN 0.442 nan 8.240 nan 0.000 0.498 73 R N 0.420 120.763 120.500 -0.261 0.000 2.828 73 R HA 0.692 5.032 4.340 0.002 0.000 0.264 73 R C -0.336 175.865 176.300 -0.164 0.000 1.022 73 R CA -0.981 55.000 56.100 -0.198 0.000 1.021 73 R CB 1.567 31.761 30.300 -0.176 0.000 1.163 73 R HN 0.900 nan 8.270 nan 0.000 0.494 74 S N 0.911 116.538 115.700 -0.122 0.000 3.572 74 S HA -0.086 4.385 4.470 0.002 0.000 0.394 74 S C -2.207 172.339 174.600 -0.090 0.000 0.923 74 S CA 0.184 58.332 58.200 -0.087 0.000 1.291 74 S CB -1.366 61.794 63.200 -0.066 0.000 0.914 74 S HN 0.510 nan 8.310 nan 0.000 0.545 75 P HA 0.527 nan 4.420 nan 0.000 0.283 75 P C -0.154 177.066 177.300 -0.134 0.000 1.278 75 P CA -1.024 62.021 63.100 -0.092 0.000 0.834 75 P CB 0.674 32.337 31.700 -0.063 0.000 1.150 76 L N 1.485 122.642 121.223 -0.109 0.000 2.433 76 L HA 0.274 4.615 4.340 0.002 0.000 0.275 76 L C -0.396 176.405 176.870 -0.114 0.000 1.128 76 L CA 0.554 55.325 54.840 -0.116 0.000 0.875 76 L CB -1.154 40.840 42.059 -0.108 0.000 1.171 76 L HN 0.196 nan 8.230 nan 0.000 0.463 77 I N 4.556 125.014 120.570 -0.187 0.000 2.607 77 I HA 0.311 4.482 4.170 0.002 0.000 0.290 77 I C -0.580 175.198 176.117 -0.566 0.000 1.129 77 I CA -0.615 60.460 61.300 -0.375 0.000 1.042 77 I CB 2.177 39.824 38.000 -0.588 0.000 1.242 77 I HN 0.527 nan 8.210 nan 0.000 0.421 78 E N 6.158 125.841 120.200 -0.862 0.000 2.197 78 E HA 0.419 4.769 4.350 0.002 0.000 0.281 78 E C -1.784 174.205 176.600 -1.019 0.000 0.995 78 E CA -0.499 54.994 56.400 -1.511 0.000 0.808 78 E CB 1.251 29.979 29.700 -1.621 0.000 1.093 78 E HN 0.457 nan 8.360 nan 0.000 0.394 79 Y N 2.032 121.686 120.300 -1.076 0.000 2.576 79 Y HA 0.638 5.189 4.550 0.001 0.000 0.346 79 Y C -1.820 173.674 175.900 -0.677 0.000 1.018 79 Y CA -1.211 56.493 58.100 -0.661 0.000 1.050 79 Y CB 0.963 39.294 38.460 -0.216 0.000 1.280 79 Y HN 0.341 nan 8.280 nan 0.000 0.474 80 Y N 0.363 120.599 120.300 -0.106 0.000 2.534 80 Y HA 0.647 5.198 4.550 0.002 0.000 0.345 80 Y C -1.215 174.848 175.900 0.272 0.000 1.031 80 Y CA -1.435 56.641 58.100 -0.040 0.000 1.022 80 Y CB 2.707 40.942 38.460 -0.376 0.000 1.292 80 Y HN 0.577 nan 8.280 nan 0.000 0.459 81 V N 3.819 123.956 119.914 0.372 0.000 2.340 81 V HA 0.298 4.419 4.120 0.002 0.000 0.277 81 V C -0.840 175.428 176.094 0.289 0.000 1.017 81 V CA -0.835 61.608 62.300 0.238 0.000 0.820 81 V CB 1.064 32.822 31.823 -0.110 0.000 1.028 81 V HN 0.552 nan 8.190 nan 0.000 0.436 82 V N 3.691 123.847 119.914 0.404 0.000 2.408 82 V HA 0.277 4.398 4.120 0.002 0.000 0.267 82 V C 0.753 177.123 176.094 0.460 0.000 1.047 82 V CA 0.026 62.554 62.300 0.380 0.000 0.937 82 V CB 1.288 33.296 31.823 0.309 0.000 0.999 82 V HN 0.746 nan 8.190 nan 0.000 0.472 83 D N 1.825 122.422 120.400 0.329 0.000 2.324 83 D HA 0.139 4.780 4.640 0.002 0.000 0.212 83 D C 0.879 177.269 176.300 0.149 0.000 0.984 83 D CA 0.850 55.021 54.000 0.284 0.000 0.885 83 D CB 0.872 41.827 40.800 0.259 0.000 0.996 83 D HN 0.562 nan 8.370 nan 0.000 0.505 84 S N -1.521 114.238 115.700 0.098 0.000 2.596 84 S HA 0.640 5.111 4.470 0.002 0.000 0.270 84 S C -1.950 172.852 174.600 0.336 0.000 1.155 84 S CA -0.912 57.241 58.200 -0.077 0.000 0.827 84 S CB 0.738 63.755 63.200 -0.305 0.000 1.130 84 S HN 0.182 nan 8.310 nan 0.000 0.467 85 W N 0.228 121.803 121.300 0.459 0.000 2.940 85 W HA 0.828 5.488 4.660 0.001 0.000 0.394 85 W C 0.187 177.082 176.519 0.626 0.000 1.155 85 W CA -0.399 57.322 57.345 0.628 0.000 1.165 85 W CB -0.011 29.706 29.460 0.429 0.000 1.492 85 W HN 0.800 nan 8.180 nan 0.000 0.593 86 G N -0.046 109.204 108.800 0.750 0.000 2.992 86 G HA2 0.297 4.258 3.960 0.002 0.000 0.195 86 G HA3 0.297 4.258 3.960 0.002 0.000 0.195 86 G C 0.796 175.965 174.900 0.448 0.000 2.032 86 G CA 0.619 45.971 45.100 0.420 0.000 0.831 86 G HN 0.828 nan 8.290 nan 0.000 0.647 87 T N -3.045 111.738 114.554 0.383 0.000 3.081 87 T HA 0.185 4.536 4.350 0.002 0.000 0.255 87 T C 0.107 175.057 174.700 0.415 0.000 1.113 87 T CA 0.416 62.718 62.100 0.336 0.000 1.082 87 T CB -0.089 68.917 68.868 0.229 0.000 0.939 87 T HN 0.245 nan 8.240 nan 0.000 0.506 88 Y N 1.796 122.296 120.300 0.333 0.000 2.338 88 Y HA 0.566 5.117 4.550 0.002 0.000 0.333 88 Y C -0.337 175.582 175.900 0.031 0.000 0.968 88 Y CA -2.205 56.001 58.100 0.178 0.000 1.123 88 Y CB 1.335 39.884 38.460 0.148 0.000 1.165 88 Y HN -0.034 nan 8.280 nan 0.000 0.452 89 R N 8.304 128.234 120.500 -0.951 0.000 2.216 89 R HA 0.388 4.729 4.340 0.002 0.000 0.332 89 R C -2.632 172.742 176.300 -1.544 0.000 1.056 89 R CA -1.876 53.306 56.100 -1.531 0.000 0.901 89 R CB 0.611 30.046 30.300 -1.443 0.000 1.039 89 R HN 0.464 nan 8.270 nan 0.000 0.456 90 P HA 0.062 nan 4.420 nan 0.000 0.271 90 P C -0.941 175.698 177.300 -1.102 0.000 1.216 90 P CA 0.029 62.434 63.100 -1.158 0.000 0.771 90 P CB 1.434 32.425 31.700 -1.181 0.000 0.864 91 T N -0.296 113.603 114.554 -1.092 0.000 2.841 91 T HA 0.828 5.179 4.350 0.002 0.000 0.296 91 T C -0.152 173.822 174.700 -1.210 0.000 1.166 91 T CA -0.443 60.779 62.100 -1.463 0.000 1.007 91 T CB 1.915 70.135 68.868 -1.079 0.000 1.253 91 T HN 0.533 nan 8.240 nan 0.000 0.511 92 G N -0.067 107.978 108.800 -1.259 0.000 2.726 92 G HA2 0.523 4.484 3.960 0.002 0.000 0.198 92 G HA3 0.523 4.484 3.960 0.002 0.000 0.198 92 G C -0.992 173.810 174.900 -0.163 0.000 1.195 92 G CA -0.518 44.272 45.100 -0.516 0.000 0.951 92 G HN 0.878 nan 8.290 nan 0.000 0.532 93 T N 1.370 115.941 114.554 0.028 0.000 2.752 93 T HA 0.300 4.651 4.350 0.002 0.000 0.295 93 T C -0.481 174.377 174.700 0.265 0.000 0.923 93 T CA 0.177 62.351 62.100 0.123 0.000 1.112 93 T CB 0.274 69.178 68.868 0.060 0.000 0.884 93 T HN 0.368 nan 8.240 nan 0.000 0.525 94 Y N 4.025 124.436 120.300 0.185 0.000 2.526 94 Y HA 0.106 4.657 4.550 0.002 0.000 0.330 94 Y C 1.180 177.018 175.900 -0.105 0.000 1.156 94 Y CA 0.270 58.402 58.100 0.053 0.000 1.419 94 Y CB 0.555 39.041 38.460 0.044 0.000 1.250 94 Y HN 0.475 nan 8.280 nan 0.000 0.540 95 K N 3.874 123.722 120.400 -0.920 0.000 2.344 95 K HA 0.419 4.740 4.320 0.002 0.000 0.200 95 K C 0.540 176.388 176.600 -1.253 0.000 1.132 95 K CA 0.743 56.500 56.287 -0.883 0.000 0.935 95 K CB 0.873 32.900 32.500 -0.788 0.000 1.089 95 K HN 0.909 nan 8.250 nan 0.000 0.496 96 G N 0.529 108.406 108.800 -1.538 0.000 2.360 96 G HA2 0.165 4.126 3.960 0.002 0.000 0.276 96 G HA3 0.165 4.126 3.960 0.002 0.000 0.276 96 G C -1.328 173.279 174.900 -0.487 0.000 1.256 96 G CA -0.149 44.422 45.100 -0.881 0.000 0.890 96 G HN 0.071 nan 8.290 nan 0.000 0.486 97 T N -3.021 111.485 114.554 -0.081 0.000 2.901 97 T HA 0.811 5.162 4.350 0.002 0.000 0.293 97 T C -1.350 173.391 174.700 0.068 0.000 1.084 97 T CA -0.481 61.639 62.100 0.033 0.000 1.008 97 T CB 1.860 70.793 68.868 0.109 0.000 1.170 97 T HN 1.946 nan 8.240 nan 0.000 0.509 98 V N 1.030 121.000 119.914 0.094 0.000 2.733 98 V HA 0.688 4.809 4.120 0.002 0.000 0.306 98 V C -1.855 174.291 176.094 0.088 0.000 1.084 98 V CA -0.905 61.410 62.300 0.026 0.000 0.905 98 V CB 2.054 33.806 31.823 -0.119 0.000 1.010 98 V HN 1.000 nan 8.190 nan 0.000 0.424 99 K N 3.758 124.183 120.400 0.041 0.000 2.211 99 K HA 0.802 5.123 4.320 0.002 0.000 0.275 99 K C -0.549 176.070 176.600 0.033 0.000 1.024 99 K CA -0.009 56.331 56.287 0.089 0.000 0.887 99 K CB 1.710 34.243 32.500 0.055 0.000 1.084 99 K HN 0.646 nan 8.250 nan 0.000 0.463 100 S N 2.348 118.129 115.700 0.136 0.000 2.543 100 S HA 0.209 4.680 4.470 0.002 0.000 0.273 100 S C -1.392 173.336 174.600 0.212 0.000 1.152 100 S CA -0.759 57.480 58.200 0.065 0.000 0.910 100 S CB 0.558 63.649 63.200 -0.182 0.000 1.105 100 S HN 0.799 nan 8.310 nan 0.000 0.465 101 D N 2.877 123.355 120.400 0.130 0.000 2.689 101 D HA -0.180 4.461 4.640 0.002 0.000 0.237 101 D C 0.948 177.335 176.300 0.144 0.000 1.148 101 D CA 1.617 55.701 54.000 0.140 0.000 0.656 101 D CB -1.479 39.431 40.800 0.184 0.000 1.050 101 D HN 1.520 nan 8.370 nan 0.000 0.426 102 G N -1.284 107.582 108.800 0.110 0.000 2.184 102 G HA2 -0.199 3.762 3.960 0.002 0.000 0.264 102 G HA3 -0.199 3.762 3.960 0.002 0.000 0.264 102 G C 0.559 175.509 174.900 0.083 0.000 0.975 102 G CA 0.704 45.854 45.100 0.084 0.000 0.642 102 G HN 0.974 nan 8.290 nan 0.000 0.536 103 G N -1.703 107.174 108.800 0.129 0.000 2.714 103 G HA2 0.704 4.665 3.960 0.002 0.000 0.292 103 G HA3 0.704 4.665 3.960 0.002 0.000 0.292 103 G C -0.760 174.182 174.900 0.069 0.000 1.308 103 G CA 0.321 45.442 45.100 0.035 0.000 0.964 103 G HN 0.591 nan 8.290 nan 0.000 0.484 104 T N 0.510 115.041 114.554 -0.037 0.000 2.797 104 T HA 0.547 4.898 4.350 0.002 0.000 0.279 104 T C -1.432 173.264 174.700 -0.006 0.000 0.991 104 T CA 0.046 62.184 62.100 0.063 0.000 0.979 104 T CB 0.834 69.737 68.868 0.057 0.000 0.943 104 T HN 0.304 nan 8.240 nan 0.000 0.444 105 Y N 1.035 121.409 120.300 0.123 0.000 2.446 105 Y HA 0.394 4.944 4.550 0.001 0.000 0.345 105 Y C 0.367 176.319 175.900 0.087 0.000 0.984 105 Y CA -1.281 56.915 58.100 0.161 0.000 1.058 105 Y CB 1.230 39.850 38.460 0.268 0.000 1.220 105 Y HN 0.514 nan 8.280 nan 0.000 0.455 106 D N 2.942 123.449 120.400 0.178 0.000 2.255 106 D HA 0.344 4.985 4.640 0.002 0.000 0.249 106 D C -0.389 175.756 176.300 -0.259 0.000 1.078 106 D CA 0.043 53.995 54.000 -0.080 0.000 0.896 106 D CB 1.621 42.291 40.800 -0.217 0.000 1.194 106 D HN 0.402 nan 8.370 nan 0.000 0.429 107 I N 2.527 122.826 120.570 -0.452 0.000 2.336 107 I HA 0.225 4.396 4.170 0.002 0.000 0.292 107 I C -0.693 175.062 176.117 -0.603 0.000 0.991 107 I CA -0.527 60.568 61.300 -0.342 0.000 1.227 107 I CB 0.528 38.395 38.000 -0.222 0.000 1.366 107 I HN 0.183 nan 8.210 nan 0.000 0.466 108 Y N 2.759 123.028 120.300 -0.052 0.000 2.576 108 Y HA 0.597 5.148 4.550 0.001 0.000 0.346 108 Y C 0.265 176.168 175.900 0.006 0.000 1.018 108 Y CA -1.079 56.969 58.100 -0.086 0.000 1.050 108 Y CB 2.239 40.601 38.460 -0.164 0.000 1.280 108 Y HN 0.496 nan 8.280 nan 0.000 0.474 109 T N -1.510 113.155 114.554 0.184 0.000 2.876 109 T HA 0.814 5.165 4.350 0.002 0.000 0.289 109 T C -0.508 174.292 174.700 0.168 0.000 1.014 109 T CA -0.686 61.537 62.100 0.205 0.000 0.986 109 T CB 1.728 70.647 68.868 0.085 0.000 1.021 109 T HN 0.786 nan 8.240 nan 0.000 0.458 110 T N -0.964 113.731 114.554 0.235 0.000 2.883 110 T HA 0.728 5.079 4.350 0.002 0.000 0.296 110 T C -0.734 173.983 174.700 0.027 0.000 1.117 110 T CA -0.810 61.359 62.100 0.115 0.000 1.006 110 T CB 1.752 70.698 68.868 0.129 0.000 1.191 110 T HN 0.672 nan 8.240 nan 0.000 0.508 111 T N 2.156 116.654 114.554 -0.093 0.000 2.807 111 T HA 0.591 4.942 4.350 0.002 0.000 0.279 111 T C -0.489 173.873 174.700 -0.562 0.000 0.993 111 T CA -0.934 60.949 62.100 -0.363 0.000 0.970 111 T CB 1.013 69.609 68.868 -0.454 0.000 0.950 111 T HN 0.452 nan 8.240 nan 0.000 0.441 112 R N 2.505 122.531 120.500 -0.789 0.000 2.255 112 R HA 0.358 4.699 4.340 0.002 0.000 0.326 112 R C -1.223 174.582 176.300 -0.825 0.000 0.986 112 R CA -0.486 55.155 56.100 -0.765 0.000 0.847 112 R CB 0.929 30.589 30.300 -1.067 0.000 1.111 112 R HN 0.626 nan 8.270 nan 0.000 0.452 113 Y N 1.341 121.513 120.300 -0.214 0.000 2.331 113 Y HA 0.101 4.652 4.550 0.001 0.000 0.338 113 Y C 0.993 176.857 175.900 -0.060 0.000 0.992 113 Y CA -0.875 57.153 58.100 -0.119 0.000 1.121 113 Y CB 1.092 39.509 38.460 -0.073 0.000 1.184 113 Y HN 0.636 nan 8.280 nan 0.000 0.469 114 N N 1.195 119.957 118.700 0.104 0.000 2.714 114 N HA -0.217 4.524 4.740 0.002 0.000 0.252 114 N C -1.220 174.359 175.510 0.114 0.000 1.014 114 N CA 0.642 53.757 53.050 0.108 0.000 0.735 114 N CB -0.661 37.890 38.487 0.107 0.000 0.924 114 N HN 0.788 nan 8.380 nan 0.000 0.540 115 A N 0.147 123.040 122.820 0.122 0.000 2.306 115 A HA 0.771 5.092 4.320 0.002 0.000 0.330 115 A C -2.431 175.341 177.584 0.313 0.000 1.146 115 A CA -1.419 50.736 52.037 0.196 0.000 0.827 115 A CB 1.027 20.095 19.000 0.113 0.000 1.178 115 A HN 0.213 nan 8.150 nan 0.000 0.490 116 P HA 0.235 nan 4.420 nan 0.000 0.271 116 P C -0.148 177.214 177.300 0.103 0.000 1.216 116 P CA 0.062 63.260 63.100 0.163 0.000 0.771 116 P CB 1.117 32.925 31.700 0.180 0.000 0.864 117 S N 2.285 117.916 115.700 -0.115 0.000 2.782 117 S HA 0.394 4.865 4.470 0.002 0.000 0.307 117 S C 1.203 175.335 174.600 -0.780 0.000 1.123 117 S CA -0.815 57.070 58.200 -0.524 0.000 0.977 117 S CB 0.507 63.340 63.200 -0.612 0.000 1.189 117 S HN 0.407 nan 8.310 nan 0.000 0.549 118 I N 0.271 119.949 120.570 -1.487 0.000 2.264 118 I HA -0.176 3.994 4.170 0.002 0.000 0.248 118 I C 0.804 176.544 176.117 -0.629 0.000 1.111 118 I CA 1.754 62.329 61.300 -1.208 0.000 1.382 118 I CB -0.224 36.700 38.000 -1.794 0.000 1.060 118 I HN 0.591 nan 8.210 nan 0.000 0.418 119 D N 1.488 121.560 120.400 -0.547 0.000 2.363 119 D HA 0.163 4.804 4.640 0.002 0.000 0.226 119 D C 0.973 177.152 176.300 -0.202 0.000 1.020 119 D CA 1.069 54.881 54.000 -0.313 0.000 0.892 119 D CB -0.018 40.619 40.800 -0.272 0.000 0.900 119 D HN 0.609 nan 8.370 nan 0.000 0.531 120 G N 0.784 109.461 108.800 -0.206 0.000 2.757 120 G HA2 -0.134 3.827 3.960 0.002 0.000 0.638 120 G HA3 -0.134 3.827 3.960 0.002 0.000 0.638 120 G C -0.519 174.346 174.900 -0.058 0.000 1.344 120 G CA -0.506 44.540 45.100 -0.089 0.000 0.855 120 G HN 0.182 nan 8.290 nan 0.000 0.537 121 D N -1.320 119.082 120.400 0.004 0.000 4.488 121 D HA -0.148 4.493 4.640 0.002 0.000 0.303 121 D C 0.722 177.046 176.300 0.041 0.000 2.374 121 D CA 1.350 55.365 54.000 0.024 0.000 1.117 121 D CB -0.261 40.543 40.800 0.005 0.000 1.102 121 D HN 0.857 nan 8.370 nan 0.000 1.284 122 R N -0.717 119.819 120.500 0.060 0.000 2.803 122 R HA 0.813 5.154 4.340 0.002 0.000 0.276 122 R C -0.105 176.256 176.300 0.102 0.000 0.978 122 R CA -0.608 55.552 56.100 0.100 0.000 0.939 122 R CB 2.447 32.812 30.300 0.108 0.000 1.179 122 R HN 0.477 nan 8.270 nan 0.000 0.472 123 T N -0.466 114.188 114.554 0.166 0.000 2.693 123 T HA 0.276 4.627 4.350 0.002 0.000 0.304 123 T C -1.366 173.452 174.700 0.196 0.000 1.471 123 T CA -0.447 61.751 62.100 0.163 0.000 0.993 123 T CB 1.836 70.787 68.868 0.139 0.000 1.554 123 T HN 0.446 nan 8.240 nan 0.000 0.496 124 T N 2.823 117.448 114.554 0.118 0.000 2.767 124 T HA 0.734 5.085 4.350 0.002 0.000 0.284 124 T C -0.963 173.750 174.700 0.021 0.000 0.973 124 T CA -0.279 61.789 62.100 -0.054 0.000 0.996 124 T CB -0.281 68.557 68.868 -0.050 0.000 0.927 124 T HN 0.452 nan 8.240 nan 0.000 0.456 125 F N -0.598 119.265 119.950 -0.146 0.000 2.685 125 F HA 0.757 5.285 4.527 0.002 0.000 0.315 125 F C -0.401 175.292 175.800 -0.179 0.000 1.126 125 F CA -1.280 56.645 58.000 -0.126 0.000 0.950 125 F CB 0.740 39.714 39.000 -0.044 0.000 1.360 125 F HN 0.239 nan 8.300 nan 0.000 0.469 126 T N 1.319 115.891 114.554 0.030 0.000 2.907 126 T HA 0.752 5.103 4.350 0.002 0.000 0.284 126 T C -0.500 174.146 174.700 -0.090 0.000 1.004 126 T CA -0.302 61.757 62.100 -0.070 0.000 1.063 126 T CB 1.446 70.291 68.868 -0.037 0.000 0.992 126 T HN 0.924 nan 8.240 nan 0.000 0.483 127 A N 2.312 125.091 122.820 -0.068 0.000 2.343 127 A HA 0.711 5.032 4.320 0.002 0.000 0.316 127 A C -1.474 176.103 177.584 -0.012 0.000 1.104 127 A CA -0.736 51.203 52.037 -0.163 0.000 0.768 127 A CB 0.743 19.704 19.000 -0.065 0.000 1.213 127 A HN 0.693 nan 8.150 nan 0.000 0.456 128 Y N 0.264 120.323 120.300 -0.402 0.000 2.342 128 Y HA 0.592 5.143 4.550 0.002 0.000 0.334 128 Y C -0.719 174.851 175.900 -0.551 0.000 1.067 128 Y CA -1.533 56.224 58.100 -0.572 0.000 1.128 128 Y CB 1.130 38.942 38.460 -1.081 0.000 1.200 128 Y HN 0.702 nan 8.280 nan 0.000 0.464 129 W N 0.222 121.408 121.300 -0.190 0.000 2.915 129 W HA 0.636 5.297 4.660 0.002 0.000 0.337 129 W C -0.671 175.971 176.519 0.205 0.000 1.102 129 W CA -0.701 56.694 57.345 0.083 0.000 1.224 129 W CB 1.918 31.440 29.460 0.103 0.000 1.416 129 W HN 0.186 nan 8.180 nan 0.000 0.503 130 S N 1.745 117.855 115.700 0.683 0.000 2.640 130 S HA 0.644 5.115 4.470 0.002 0.000 0.320 130 S C -1.142 173.829 174.600 0.618 0.000 1.097 130 S CA -0.603 57.980 58.200 0.638 0.000 1.092 130 S CB 0.823 64.393 63.200 0.617 0.000 0.988 130 S HN 0.210 nan 8.310 nan 0.000 0.470 131 V N 4.624 124.868 119.914 0.551 0.000 2.407 131 V HA 0.438 4.559 4.120 0.002 0.000 0.291 131 V C 0.465 176.784 176.094 0.375 0.000 1.018 131 V CA -0.948 61.617 62.300 0.443 0.000 0.842 131 V CB 1.366 33.325 31.823 0.226 0.000 0.996 131 V HN 0.747 nan 8.190 nan 0.000 0.426 132 R N 2.522 123.213 120.500 0.318 0.000 2.638 132 R HA 0.021 4.361 4.340 0.002 0.000 0.268 132 R C 1.313 177.708 176.300 0.158 0.000 1.006 132 R CA 0.373 56.412 56.100 -0.102 0.000 1.088 132 R CB 0.467 30.680 30.300 -0.146 0.000 0.950 132 R HN 0.744 nan 8.270 nan 0.000 0.419 133 Q N 0.630 120.466 119.800 0.059 0.000 2.167 133 Q HA -0.079 4.262 4.340 0.002 0.000 0.202 133 Q C 0.187 176.340 176.000 0.255 0.000 0.970 133 Q CA 1.369 57.250 55.803 0.131 0.000 0.855 133 Q CB 0.227 29.008 28.738 0.072 0.000 0.911 133 Q HN 0.657 nan 8.270 nan 0.000 0.438 134 S N -0.578 115.257 115.700 0.226 0.000 2.570 134 S HA 0.452 4.923 4.470 0.002 0.000 0.286 134 S C -0.955 173.665 174.600 0.035 0.000 1.099 134 S CA -1.159 57.164 58.200 0.205 0.000 0.913 134 S CB 2.145 65.397 63.200 0.086 0.000 1.085 134 S HN -0.039 nan 8.310 nan 0.000 0.480 135 K N 1.172 121.409 120.400 -0.273 0.000 2.448 135 K HA 0.112 4.432 4.320 0.002 0.000 0.278 135 K C 0.307 176.798 176.600 -0.181 0.000 1.009 135 K CA -0.031 55.959 56.287 -0.497 0.000 0.995 135 K CB 0.426 32.554 32.500 -0.621 0.000 0.917 135 K HN 0.481 nan 8.250 nan 0.000 0.481 136 R N 3.731 124.164 120.500 -0.112 0.000 2.389 136 R HA 0.119 4.460 4.340 0.002 0.000 0.295 136 R C -2.214 174.080 176.300 -0.010 0.000 1.075 136 R CA -1.572 54.515 56.100 -0.022 0.000 1.005 136 R CB 0.407 30.739 30.300 0.054 0.000 0.987 136 R HN 0.338 nan 8.270 nan 0.000 0.452 137 P HA 0.015 nan 4.420 nan 0.000 0.269 137 P C -0.728 176.602 177.300 0.051 0.000 1.209 137 P CA -0.019 63.098 63.100 0.029 0.000 0.776 137 P CB 0.864 32.580 31.700 0.026 0.000 0.876 138 T N -2.237 112.369 114.554 0.087 0.000 2.937 138 T HA 0.592 4.943 4.350 0.002 0.000 0.283 138 T C 0.905 175.666 174.700 0.101 0.000 1.012 138 T CA -0.096 62.073 62.100 0.114 0.000 0.997 138 T CB 1.333 70.318 68.868 0.195 0.000 1.136 138 T HN 0.710 nan 8.240 nan 0.000 0.551 139 G N 0.047 108.912 108.800 0.109 0.000 2.175 139 G HA2 -0.167 3.794 3.960 0.002 0.000 0.244 139 G HA3 -0.167 3.794 3.960 0.002 0.000 0.244 139 G C 0.144 175.086 174.900 0.070 0.000 0.982 139 G CA 0.151 45.307 45.100 0.094 0.000 0.641 139 G HN 0.994 nan 8.290 nan 0.000 0.527 140 S N -0.063 115.664 115.700 0.045 0.000 2.638 140 S HA 0.634 5.105 4.470 0.002 0.000 0.302 140 S C -0.209 174.393 174.600 0.005 0.000 1.096 140 S CA -0.767 57.452 58.200 0.030 0.000 0.953 140 S CB 1.083 64.291 63.200 0.013 0.000 1.107 140 S HN 0.302 nan 8.310 nan 0.000 0.503 141 N N 2.181 120.911 118.700 0.050 0.000 2.405 141 N HA 0.408 5.148 4.740 0.002 0.000 0.260 141 N C -0.505 174.943 175.510 -0.103 0.000 1.152 141 N CA 0.030 53.127 53.050 0.077 0.000 0.948 141 N CB 0.765 39.392 38.487 0.233 0.000 1.111 141 N HN 0.639 nan 8.380 nan 0.000 0.485 142 A N 2.022 124.616 122.820 -0.376 0.000 2.325 142 A HA 0.750 5.071 4.320 0.002 0.000 0.333 142 A C -0.012 177.338 177.584 -0.390 0.000 1.155 142 A CA -0.500 51.267 52.037 -0.450 0.000 0.814 142 A CB 0.973 19.477 19.000 -0.828 0.000 1.206 142 A HN 0.432 nan 8.150 nan 0.000 0.482 143 T N 1.787 116.258 114.554 -0.139 0.000 2.841 143 T HA 0.569 4.920 4.350 0.002 0.000 0.283 143 T C -0.588 174.167 174.700 0.092 0.000 1.000 143 T CA -0.033 62.043 62.100 -0.040 0.000 0.977 143 T CB 0.854 69.715 68.868 -0.011 0.000 0.979 143 T HN 0.435 nan 8.240 nan 0.000 0.446 144 I N 2.811 123.454 120.570 0.122 0.000 2.437 144 I HA 0.214 4.385 4.170 0.002 0.000 0.279 144 I C 0.168 176.364 176.117 0.131 0.000 1.028 144 I CA -0.610 60.787 61.300 0.162 0.000 1.142 144 I CB 1.415 39.511 38.000 0.160 0.000 1.266 144 I HN 0.565 nan 8.210 nan 0.000 0.461 145 T N 6.506 121.139 114.554 0.131 0.000 3.185 145 T HA 0.042 4.393 4.350 0.002 0.000 0.287 145 T C 0.999 175.787 174.700 0.146 0.000 1.051 145 T CA -0.173 61.984 62.100 0.094 0.000 1.051 145 T CB -0.216 68.672 68.868 0.033 0.000 1.034 145 T HN 0.382 nan 8.240 nan 0.000 0.685 146 F N 2.947 122.871 119.950 -0.043 0.000 2.192 146 F HA -0.156 4.372 4.527 0.002 0.000 0.301 146 F C 2.491 178.189 175.800 -0.171 0.000 1.079 146 F CA 1.403 59.337 58.000 -0.109 0.000 1.303 146 F CB -0.599 38.302 39.000 -0.164 0.000 1.024 146 F HN 0.447 nan 8.300 nan 0.000 0.494 147 T N -0.253 114.197 114.554 -0.173 0.000 2.833 147 T HA -0.217 4.134 4.350 0.002 0.000 0.269 147 T C 1.818 176.316 174.700 -0.336 0.000 1.054 147 T CA 2.024 63.955 62.100 -0.281 0.000 1.135 147 T CB -0.492 68.334 68.868 -0.071 0.000 0.869 147 T HN 0.481 nan 8.240 nan 0.000 0.466 148 N N -0.533 117.997 118.700 -0.283 0.000 2.166 148 N HA -0.113 4.628 4.740 0.002 0.000 0.186 148 N C 1.809 176.979 175.510 -0.566 0.000 1.019 148 N CA 1.076 53.910 53.050 -0.360 0.000 0.856 148 N CB -0.098 38.181 38.487 -0.347 0.000 0.993 148 N HN 0.520 nan 8.380 nan 0.000 0.426 149 H N 0.090 118.771 119.070 -0.649 0.000 2.363 149 H HA 0.006 4.563 4.556 0.002 0.000 0.301 149 H C 2.303 176.768 175.328 -1.438 0.000 1.074 149 H CA 0.926 56.345 56.048 -1.049 0.000 1.354 149 H CB -0.176 28.924 29.762 -1.103 0.000 1.397 149 H HN 0.053 nan 8.280 nan 0.000 0.516 150 V N 2.089 121.289 119.914 -1.190 0.000 2.332 150 V HA -0.259 3.862 4.120 0.002 0.000 0.248 150 V C 2.113 177.941 176.094 -0.442 0.000 1.055 150 V CA 1.755 63.536 62.300 -0.865 0.000 1.038 150 V CB -0.380 30.966 31.823 -0.795 0.000 0.651 150 V HN 0.440 nan 8.190 nan 0.000 0.450 151 N N 0.353 118.816 118.700 -0.394 0.000 2.142 151 N HA -0.071 4.670 4.740 0.002 0.000 0.186 151 N C 1.889 177.278 175.510 -0.201 0.000 1.023 151 N CA 1.606 54.514 53.050 -0.237 0.000 0.852 151 N CB -0.494 37.871 38.487 -0.202 0.000 0.998 151 N HN 0.489 nan 8.380 nan 0.000 0.424 152 A N 0.603 123.270 122.820 -0.254 0.000 1.902 152 A HA -0.119 4.202 4.320 0.002 0.000 0.217 152 A C 1.849 179.476 177.584 0.071 0.000 1.181 152 A CA 0.985 52.945 52.037 -0.127 0.000 0.623 152 A CB -0.853 18.063 19.000 -0.139 0.000 0.818 152 A HN 0.305 nan 8.150 nan 0.000 0.443 153 W N 0.214 121.449 121.300 -0.108 0.000 2.358 153 W HA -0.074 4.586 4.660 0.001 0.000 0.303 153 W C 2.241 178.662 176.519 -0.163 0.000 1.208 153 W CA 1.090 58.354 57.345 -0.135 0.000 1.274 153 W CB -0.924 28.408 29.460 -0.213 0.000 1.138 153 W HN 0.386 nan 8.180 nan 0.000 0.515 154 K N 0.822 121.261 120.400 0.065 0.000 2.063 154 K HA -0.196 4.125 4.320 0.002 0.000 0.208 154 K C 2.280 178.836 176.600 -0.073 0.000 1.048 154 K CA 2.171 58.451 56.287 -0.013 0.000 0.928 154 K CB -0.356 32.120 32.500 -0.039 0.000 0.713 154 K HN 0.067 nan 8.250 nan 0.000 0.442 155 S N -0.693 114.919 115.700 -0.147 0.000 2.469 155 S HA -0.154 4.317 4.470 0.002 0.000 0.238 155 S C 0.941 175.307 174.600 -0.390 0.000 0.998 155 S CA 1.063 59.099 58.200 -0.272 0.000 0.957 155 S CB -0.413 62.575 63.200 -0.354 0.000 0.764 155 S HN 0.466 nan 8.310 nan 0.000 0.514 156 H N 0.318 119.352 119.070 -0.061 0.000 2.487 156 H HA 0.465 5.022 4.556 0.001 0.000 0.290 156 H C 1.397 176.664 175.328 -0.101 0.000 1.081 156 H CA 0.006 56.001 56.048 -0.088 0.000 1.116 156 H CB 0.254 29.943 29.762 -0.120 0.000 1.560 156 H HN 0.488 nan 8.280 nan 0.000 0.548 157 G N 1.137 109.924 108.800 -0.021 0.000 2.160 157 G HA2 -0.346 3.615 3.960 0.002 0.000 0.251 157 G HA3 -0.346 3.615 3.960 0.002 0.000 0.251 157 G C 0.253 175.113 174.900 -0.067 0.000 1.008 157 G CA 0.105 45.188 45.100 -0.028 0.000 0.724 157 G HN 0.359 nan 8.290 nan 0.000 0.514 158 M N 1.240 120.756 119.600 -0.140 0.000 2.754 158 M HA 0.287 4.768 4.480 0.002 0.000 0.327 158 M C 0.000 176.228 176.300 -0.120 0.000 1.288 158 M CA -0.207 54.844 55.300 -0.414 0.000 1.324 158 M CB 0.234 32.313 32.600 -0.869 0.000 1.169 158 M HN 0.263 nan 8.290 nan 0.000 0.494 159 N N 1.985 120.744 118.700 0.099 0.000 2.456 159 N HA 0.560 5.301 4.740 0.002 0.000 0.288 159 N C -0.924 174.739 175.510 0.255 0.000 1.059 159 N CA -0.581 52.566 53.050 0.162 0.000 0.946 159 N CB 1.551 40.087 38.487 0.081 0.000 1.150 159 N HN 0.431 nan 8.380 nan 0.000 0.479 160 L N 0.722 122.047 121.223 0.170 0.000 2.456 160 L HA 0.443 4.784 4.340 0.002 0.000 0.257 160 L C 1.518 178.307 176.870 -0.134 0.000 1.162 160 L CA -0.636 54.191 54.840 -0.023 0.000 0.808 160 L CB 0.447 42.422 42.059 -0.139 0.000 1.136 160 L HN 0.572 nan 8.230 nan 0.000 0.466 161 G N -0.510 108.116 108.800 -0.289 0.000 2.684 161 G HA2 0.204 4.165 3.960 0.002 0.000 0.255 161 G HA3 0.204 4.165 3.960 0.002 0.000 0.255 161 G C 0.773 175.536 174.900 -0.229 0.000 1.219 161 G CA 0.148 45.103 45.100 -0.242 0.000 0.901 161 G HN 0.751 nan 8.290 nan 0.000 0.548 162 S N -1.588 114.046 115.700 -0.110 0.000 2.503 162 S HA 0.039 4.510 4.470 0.002 0.000 0.217 162 S C 0.791 175.420 174.600 0.048 0.000 0.999 162 S CA -0.047 58.159 58.200 0.010 0.000 0.914 162 S CB -0.041 63.176 63.200 0.027 0.000 0.782 162 S HN 0.608 nan 8.310 nan 0.000 0.520 163 N N 0.290 118.949 118.700 -0.068 0.000 2.469 163 N HA 0.217 4.958 4.740 0.002 0.000 0.253 163 N C -1.831 173.627 175.510 -0.086 0.000 0.970 163 N CA -0.615 52.427 53.050 -0.013 0.000 0.940 163 N CB 0.702 39.161 38.487 -0.047 0.000 1.128 163 N HN 0.263 nan 8.380 nan 0.000 0.503 164 W N 3.278 124.550 121.300 -0.046 0.000 2.322 164 W HA 0.477 5.138 4.660 0.001 0.000 0.307 164 W C 0.561 177.033 176.519 -0.078 0.000 1.220 164 W CA -0.234 57.084 57.345 -0.046 0.000 1.210 164 W CB 1.040 30.481 29.460 -0.031 0.000 1.223 164 W HN 0.453 nan 8.180 nan 0.000 0.511 165 A N 3.710 126.539 122.820 0.016 0.000 2.951 165 A HA 0.647 4.968 4.320 0.002 0.000 0.239 165 A C -0.795 176.726 177.584 -0.106 0.000 1.623 165 A CA -0.557 51.407 52.037 -0.121 0.000 0.868 165 A CB -0.393 18.402 19.000 -0.342 0.000 1.712 165 A HN 0.611 nan 8.150 nan 0.000 0.558 166 Y N -1.182 118.990 120.300 -0.213 0.000 2.385 166 Y HA 0.483 5.034 4.550 0.002 0.000 0.346 166 Y C 0.142 175.978 175.900 -0.108 0.000 1.270 166 Y CA -0.154 57.756 58.100 -0.317 0.000 1.472 166 Y CB 0.339 38.283 38.460 -0.860 0.000 1.354 166 Y HN 0.659 nan 8.280 nan 0.000 0.611 167 Q N 2.458 122.410 119.800 0.254 0.000 2.295 167 Q HA 0.611 4.952 4.340 0.002 0.000 0.259 167 Q C -2.045 174.156 176.000 0.334 0.000 0.966 167 Q CA -0.815 55.132 55.803 0.241 0.000 0.763 167 Q CB 1.834 30.733 28.738 0.269 0.000 1.283 167 Q HN 0.929 nan 8.270 nan 0.000 0.445 168 V N 0.826 120.889 119.914 0.248 0.000 3.078 168 V HA 0.690 4.811 4.120 0.002 0.000 0.311 168 V C -0.913 175.258 176.094 0.129 0.000 1.138 168 V CA -1.222 61.189 62.300 0.185 0.000 1.007 168 V CB 2.053 33.960 31.823 0.140 0.000 1.045 168 V HN 0.866 nan 8.190 nan 0.000 0.432 169 M N 3.586 123.243 119.600 0.096 0.000 2.135 169 M HA 0.797 5.278 4.480 0.002 0.000 0.345 169 M C -0.077 176.279 176.300 0.093 0.000 1.340 169 M CA -0.058 55.274 55.300 0.053 0.000 1.162 169 M CB -0.408 32.216 32.600 0.040 0.000 1.570 169 M HN 1.274 nan 8.290 nan 0.000 0.454 170 A N 3.078 125.934 122.820 0.061 0.000 2.346 170 A HA 0.898 5.219 4.320 0.002 0.000 0.313 170 A C -0.599 177.057 177.584 0.119 0.000 1.140 170 A CA -0.688 51.389 52.037 0.067 0.000 0.826 170 A CB 1.119 20.096 19.000 -0.039 0.000 1.332 170 A HN 0.611 nan 8.150 nan 0.000 0.457 171 T N 1.386 116.039 114.554 0.165 0.000 2.809 171 T HA 0.454 4.805 4.350 0.002 0.000 0.296 171 T C -0.583 174.071 174.700 -0.077 0.000 1.015 171 T CA -0.140 62.080 62.100 0.200 0.000 0.954 171 T CB 0.556 69.669 68.868 0.409 0.000 0.950 171 T HN 0.651 nan 8.240 nan 0.000 0.450 172 E N 2.392 122.494 120.200 -0.164 0.000 2.183 172 E HA 0.665 5.016 4.350 0.002 0.000 0.271 172 E C -0.359 175.770 176.600 -0.786 0.000 0.919 172 E CA -0.786 55.297 56.400 -0.529 0.000 0.781 172 E CB 1.175 30.756 29.700 -0.198 0.000 1.140 172 E HN 0.715 nan 8.360 nan 0.000 0.402 173 G N 2.395 110.291 108.800 -1.506 0.000 2.533 173 G HA2 0.448 4.408 3.960 0.002 0.000 0.304 173 G HA3 0.448 4.408 3.960 0.002 0.000 0.304 173 G C -2.112 172.574 174.900 -0.357 0.000 1.263 173 G CA -0.500 44.062 45.100 -0.897 0.000 0.964 173 G HN 0.438 nan 8.290 nan 0.000 0.479 174 Y N 0.654 120.856 120.300 -0.164 0.000 2.315 174 Y HA 0.324 4.875 4.550 0.002 0.000 0.324 174 Y C 0.439 176.378 175.900 0.064 0.000 1.062 174 Y CA -0.707 57.367 58.100 -0.044 0.000 1.159 174 Y CB 1.223 39.636 38.460 -0.077 0.000 1.145 174 Y HN 0.783 nan 8.280 nan 0.000 0.442 175 Q N 3.255 122.766 119.800 -0.482 0.000 2.437 175 Q HA -0.204 4.137 4.340 0.002 0.000 0.354 175 Q C -0.436 175.528 176.000 -0.061 0.000 1.402 175 Q CA 1.396 56.994 55.803 -0.343 0.000 1.020 175 Q CB -1.316 27.053 28.738 -0.615 0.000 1.220 175 Q HN 0.726 nan 8.270 nan 0.000 0.368 176 S N -2.233 113.552 115.700 0.142 0.000 2.790 176 S HA 0.829 5.300 4.470 0.002 0.000 0.292 176 S C -0.666 174.109 174.600 0.291 0.000 1.197 176 S CA -0.623 57.711 58.200 0.223 0.000 0.851 176 S CB 2.566 65.965 63.200 0.331 0.000 1.217 176 S HN 0.132 nan 8.310 nan 0.000 0.526 177 S N -1.300 114.410 115.700 0.018 0.000 2.627 177 S HA 1.023 5.494 4.470 0.002 0.000 0.283 177 S C -0.060 173.897 174.600 -1.072 0.000 1.127 177 S CA -0.202 57.699 58.200 -0.497 0.000 0.863 177 S CB 1.429 64.450 63.200 -0.299 0.000 1.121 177 S HN 1.774 nan 8.310 nan 0.000 0.479 178 G N 0.381 108.165 108.800 -1.692 0.000 2.333 178 G HA2 0.493 4.454 3.960 0.002 0.000 0.288 178 G HA3 0.493 4.454 3.960 0.002 0.000 0.288 178 G C -1.699 172.311 174.900 -1.483 0.000 1.286 178 G CA -0.465 43.666 45.100 -1.614 0.000 0.865 178 G HN 0.763 nan 8.290 nan 0.000 0.506 179 S N -1.018 114.154 115.700 -0.880 0.000 2.541 179 S HA 0.887 5.358 4.470 0.002 0.000 0.271 179 S C -0.529 174.168 174.600 0.162 0.000 1.133 179 S CA 0.157 58.236 58.200 -0.202 0.000 0.876 179 S CB 1.677 64.796 63.200 -0.137 0.000 1.105 179 S HN 1.929 nan 8.310 nan 0.000 0.470 180 S N 2.289 118.233 115.700 0.406 0.000 2.537 180 S HA 0.705 5.176 4.470 0.002 0.000 0.270 180 S C -1.750 173.005 174.600 0.259 0.000 1.142 180 S CA -0.826 57.646 58.200 0.453 0.000 0.870 180 S CB 1.860 65.506 63.200 0.743 0.000 1.112 180 S HN 0.559 nan 8.310 nan 0.000 0.466 181 N N 1.455 120.256 118.700 0.168 0.000 2.533 181 N HA 0.515 5.256 4.740 0.002 0.000 0.289 181 N C -1.822 173.667 175.510 -0.035 0.000 1.103 181 N CA -0.204 52.858 53.050 0.021 0.000 0.877 181 N CB 1.966 40.492 38.487 0.065 0.000 1.419 181 N HN 0.624 nan 8.380 nan 0.000 0.517 182 V N 1.717 121.452 119.914 -0.298 0.000 2.876 182 V HA 0.592 4.713 4.120 0.002 0.000 0.312 182 V C -0.067 175.984 176.094 -0.071 0.000 1.085 182 V CA -0.602 61.592 62.300 -0.176 0.000 0.945 182 V CB 2.087 33.750 31.823 -0.266 0.000 1.017 182 V HN 0.569 nan 8.190 nan 0.000 0.428 183 T N 3.006 117.677 114.554 0.195 0.000 2.812 183 T HA 0.666 5.017 4.350 0.002 0.000 0.282 183 T C -0.535 174.464 174.700 0.499 0.000 0.990 183 T CA -0.397 61.903 62.100 0.332 0.000 0.960 183 T CB 1.561 70.629 68.868 0.333 0.000 0.948 183 T HN 0.429 nan 8.240 nan 0.000 0.438 184 V N 4.028 124.221 119.914 0.466 0.000 2.628 184 V HA 0.874 4.995 4.120 0.002 0.000 0.306 184 V C -0.643 175.776 176.094 0.542 0.000 1.045 184 V CA -0.943 61.597 62.300 0.400 0.000 0.905 184 V CB 1.358 33.321 31.823 0.234 0.000 0.997 184 V HN 1.061 nan 8.190 nan 0.000 0.436 185 W N 0.000 121.468 121.300 0.280 0.000 2.388 185 W HA 0.000 4.661 4.660 0.002 0.000 0.303 185 W CA 0.000 57.530 57.345 0.309 0.000 1.226 185 W CB 0.000 29.580 29.460 0.200 0.000 1.126 185 W HN 0.000 nan 8.180 nan 0.000 0.535